(7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one

C16H28O2Si — CID 140671893

IUPAC(7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESCC(C)(C)[Si](C)(C)OC1CCC2=CC(=O)CC[C@@]21C
InChIInChI=1S/C16H28O2Si/c1-15(2,3)19(5,6)18-14-8-7-12-11-13(17)9-10-16(12,14)4/h11,14H,7-10H2,1-6H3/t14?,16-/m0/s1
InChIKeyQCXASMUWSDXTGD-WMCAAGNKSA-N
MW280.48 g/mol
LogP4.47
Rot. Bonds2

About (7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one

(7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one (PubChem CID 140671893) has the molecular formula C16H28O2Si and a molecular weight of 280.48 g/mol. Its IUPAC name is (7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one.

Molecular Properties

Compound Name(7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
PubChem CID140671893
Molecular FormulaC16H28O2Si
Molecular Weight280.48 g/mol
Exact Mass280.19
IUPAC Name(7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESCC(C)(C)[Si](C)(C)OC1CCC2=CC(=O)CC[C@@]21C
InChIInChI=1S/C16H28O2Si/c1-15(2,3)19(5,6)18-14-8-7-12-11-13(17)9-10-16(12,14)4/h11,14H,7-10H2,1-6H3/t14?,16-/m0/s1
InChIKeyQCXASMUWSDXTGD-WMCAAGNKSA-N
XLogP4.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.48
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one?
The IUPAC name of (7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one (CID 140671893) is (7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one.
What is the SMILES notation for (7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one?
The canonical SMILES for (7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one is CC(C)(C)[Si](C)(C)OC1CCC2=CC(=O)CC[C@@]21C.
What is the InChIKey of (7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one?
The InChIKey is QCXASMUWSDXTGD-WMCAAGNKSA-N. The full InChI is InChI=1S/C16H28O2Si/c1-15(2,3)19(5,6)18-14-8-7-12-11-13(17)9-10-16(12,14)4/h11,14H,7-10H2,1-6H3/t14?,16-/m0/s1.
What are the key properties of (7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one?
(7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one has a molecular weight of 280.48 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one is sourced from PubChem (CID 140671893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).